Codeine-6-glucuronide - analytical standard, 100 μg/mL in methanol: water (2:8) , CAS No.20736-11-2

CAS: 20736-11-2 Cat. No.: C1280862 分子式: C₂₄H₂₉NO₉ 分子量: 475.5

グレード＆純度 Analytical standard, 100 μg/mL in methanol: water (2:8)

Storage

Room temperature

Shipped In

Normal

仕様

仕様と純度

analytical standard, 100 μg/mL in methanol: water (2:8)

保管条件

Room temperature

入荷

Normal

等級

分析用標準物質

名前と識別子

カノニカル・スマイル

CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O

IUPAC Name

(2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

InChIKey

CRWVOYRJXPDBPM-HSCJLHHPSA-N

INCHI

1S/C24H29NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3-6,11-12,14,16-18,20-21,23,26-28H,7-9H2,1-2H3,(H,29,30)/t11-,12+,14-,16-,17-,18+,20-,21-,23+,24-/m0/s1

分子量

475.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • 分類 Morphinans

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 分類: Morphinans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Morphinans
• Alternative Parents: O-glucuronides Phenanthrenes and derivatives O-glycosyl compounds Tetralins Coumarans Anisoles Aralkylamines Beta hydroxy acids and derivatives Alkyl aryl ethers Pyrans Piperidines Oxanes Monosaccharides Trialkylamines Amino acids Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Polyols Acetals Oxacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Morphinan - O-glucuronide - 1-o-glucuronide - Phenanthrene - Glucuronic acid or derivatives - O-glycosyl compound - Glycosyl compound - Tetralin - Coumaran - Anisole - Alkyl aryl ether - Beta-hydroxy acid - Aralkylamine - Hydroxy acid - Oxane - Monosaccharide - Piperidine - Benzenoid - Pyran - Amino acid or derivatives - Amino acid - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Acetal - Carboxylic acid derivative - Carboxylic acid - Ether - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Polyol - Organic nitrogen compound - Alcohol - Amine - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Carbonyl group - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic.
• External Descriptors: morphinane alkaloid

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

化学的性質と物理的性質

• 分子量: 475.500 g/mol
• XLogP3: -2.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 475.184 Da
• Monoisotopic Mass: 475.184 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 854.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1